5-ethynyl-2-methylsulfanyl-5H-1,2λ5-oxaphosphole 2-oxide

C6H7O2PS — CID 89446265

IUPAC5-ethynyl-2-methylsulfanyl-5H-1,2λ5-oxaphosphole 2-oxide
SMILESC#CC1C=CP(=O)(SC)O1
InChIInChI=1S/C6H7O2PS/c1-3-6-4-5-9(7,8-6)10-2/h1,4-6H,2H3
InChIKeyCRTFIUCMBPDKJX-UHFFFAOYSA-N
MW174.16 g/mol
LogP2.09
Rot. Bonds1

About 5-ethynyl-2-methylsulfanyl-5H-1,2λ5-oxaphosphole 2-oxide

5-ethynyl-2-methylsulfanyl-5H-1,2λ5-oxaphosphole 2-oxide (PubChem CID 89446265) has the molecular formula C6H7O2PS and a molecular weight of 174.16 g/mol. Its IUPAC name is 5-ethynyl-2-methylsulfanyl-5H-1,2λ5-oxaphosphole 2-oxide.

Molecular Properties

Compound Name5-ethynyl-2-methylsulfanyl-5H-1,2λ5-oxaphosphole 2-oxide
PubChem CID89446265
Molecular FormulaC6H7O2PS
Molecular Weight174.16 g/mol
Exact Mass173.99
IUPAC Name5-ethynyl-2-methylsulfanyl-5H-1,2λ5-oxaphosphole 2-oxide
SMILESC#CC1C=CP(=O)(SC)O1
InChIInChI=1S/C6H7O2PS/c1-3-6-4-5-9(7,8-6)10-2/h1,4-6H,2H3
InChIKeyCRTFIUCMBPDKJX-UHFFFAOYSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-methylsulfanyl-5H-1,2λ5-oxaphosphole 2-oxide?
The IUPAC name of 5-ethynyl-2-methylsulfanyl-5H-1,2λ5-oxaphosphole 2-oxide (CID 89446265) is 5-ethynyl-2-methylsulfanyl-5H-1,2λ5-oxaphosphole 2-oxide.
What is the SMILES notation for 5-ethynyl-2-methylsulfanyl-5H-1,2λ5-oxaphosphole 2-oxide?
The canonical SMILES for 5-ethynyl-2-methylsulfanyl-5H-1,2λ5-oxaphosphole 2-oxide is C#CC1C=CP(=O)(SC)O1.
What is the InChIKey of 5-ethynyl-2-methylsulfanyl-5H-1,2λ5-oxaphosphole 2-oxide?
The InChIKey is CRTFIUCMBPDKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7O2PS/c1-3-6-4-5-9(7,8-6)10-2/h1,4-6H,2H3.
What are the key properties of 5-ethynyl-2-methylsulfanyl-5H-1,2λ5-oxaphosphole 2-oxide?
5-ethynyl-2-methylsulfanyl-5H-1,2λ5-oxaphosphole 2-oxide has a molecular weight of 174.16 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-methylsulfanyl-5H-1,2λ5-oxaphosphole 2-oxide is sourced from PubChem (CID 89446265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).